6,6-dimethyl-2-(3-nitrophenyl)-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C26H27N5O3 — CID 135709901

About 6,6-dimethyl-2-(3-nitrophenyl)-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

6,6-dimethyl-2-(3-nitrophenyl)-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135709901) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 6,6-dimethyl-2-(3-nitrophenyl)-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 6,6-dimethyl-2-(3-nitrophenyl)-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135709901
• Molecular Formula: C26H27N5O3
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.21
• IUPAC Name: 6,6-dimethyl-2-(3-nitrophenyl)-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CC(C)c1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)nn32)cc1
• InChI: InChI=1S/C26H27N5O3/c1-15(2)16-8-10-17(11-9-16)23-22-20(13-26(3,4)14-21(22)32)27-25-28-24(29-30(23)25)18-6-5-7-19(12-18)31(33)34/h5-12,15,23H,13-14H2,1-4H3,(H,27,28,29)
• InChIKey: AUGFALVOGKNMBK-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-(3-nitrophenyl)-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 6,6-dimethyl-2-(3-nitrophenyl)-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135709901) is 6,6-dimethyl-2-(3-nitrophenyl)-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for 6,6-dimethyl-2-(3-nitrophenyl)-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 6,6-dimethyl-2-(3-nitrophenyl)-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC(C)c1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)nn32)cc1.

What is the InChIKey of 6,6-dimethyl-2-(3-nitrophenyl)-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is AUGFALVOGKNMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-15(2)16-8-10-17(11-9-16)23-22-20(13-26(3,4)14-21(22)32)27-25-28-24(29-30(23)25)18-6-5-7-19(12-18)31(33)34/h5-12,15,23H,13-14H2,1-4H3,(H,27,28,29).

What are the key properties of 6,6-dimethyl-2-(3-nitrophenyl)-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

6,6-dimethyl-2-(3-nitrophenyl)-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 457.53 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6-dimethyl-2-(3-nitrophenyl)-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135709901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).